MolNFT v1 · #168591 · protein
Cocomplex structure of deoxyhypusine synthase with inhibitor 6-[(2R)- 1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-4H,5H,6H,7H-THIENO[2,3- C]PYRIDIN-7-one
6WL6: “Cocomplex structure of deoxyhypusine synthase with inhibitor 6-[(2R)…”. X-ray diffraction, 1 ligand (91A), 6 pockets (best druggability 0.80). MolNFT v1 #168591 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6WL6
- Type
- protein
- Length
- 582 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Deoxyhypusine synthase
- EC
- 2.5.1.46
- UniProt
- P49366
- Ligands
- 91A
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Deoxyhypusine synthase (EC 2.5.1.46) | protein | 289 | 49% helix, 13% strand | P49366 |
| B | Deoxyhypusine synthase (EC 2.5.1.46) | protein | 293 | 49% helix, 13% strand | P49366 |
Ligands and binding sites
- 91A · 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1195 | 0.80 | 0.82 | 109 | 91A |
| 2 | 214 | 0.67 | 0.84 | 27 | 91A |
| 3 | 167 | 0.49 | 0.77 | 23 | empty |
| 4 | 118 | 0.42 | 0.76 | 26 | empty |
| 5 | 73 | 0.32 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1829 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P49366
- Elsewhere: RCSB PDB 6WL6 · PDBe 6WL6 · UniProt P49366
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